7T7S

R-27 in Complex with S. aureus DHFR and tricyclic-NADPH (tNADPH)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.10
Spacegroup name	P 61 2 2
Unit cell lengths	78.875, 78.875, 107.993
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.846 - 2.200
R-factor	0.1868
Rwork	0.184
R-free	0.25290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f0q
RMSD bond length	0.011
RMSD bond angle	1.959
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.14_3260))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.846	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.160	0.900
Number of reflections	10390	866
<I/σ(I)>	20.81
Completeness [%]	98.0
Redundancy	18.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.1M MES pH 6.25, 0.1M Sodium acetate, 13% PEG 10,000, 0.5% gamma-butrylactone